N-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

• ChemBase编号: 733121
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C17H22N4O2/c1-12(23)18-14-5-3-13(4-6-14)9-21-8-7-17-15(10-21)16(11-22)19-20(17)2/h3-6,22H,7-11H2,1-2H3,(H,18,23)
• InChIKey: QDNFIFIOUSOYNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(hydroxymethyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-(hydroxymethyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-(hydroxymethyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.850404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3036098
• LogD (pH = 7.4): 0.15627581
• Log P: 0.34999642
• 摩尔折射率: 102.5709 cm^3
• 极化性: 33.907806 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.7
• LOG S: -2.21
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4